(2S)-4-(methylsulfanyl)-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

• ChemBase ID: 214041
• Molecular Formular: C21H30ClN3O4S2
• Molecular Mass: 488.0636
• Monoisotopic Mass: 487.13662614
• SMILES: C(=O)(C1(CCN(C(=O)[C@@H]2NCSC2)CC1)c1ccccc1)N[C@H](C(=O)O)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@@H]1NCSC1)c1ccccc1.Cl
• InChI: InChI=1S/C21H29N3O4S2.ClH/c1-29-12-7-16(19(26)27)23-20(28)21(15-5-3-2-4-6-15)8-10-24(11-9-21)18(25)17-13-30-14-22-17;/h2-6,16-17,22H,7-14H2,1H3,(H,23,28)(H,26,27);1H/t16-,17+;/m0./s1
• InChIKey: CWVAFGFLUBYCPC-MCJVGQIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-({4-phenyl-1-[(4S)-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}formamido)butanoic acid hydrochloride

Database IDs

• PubChem SID: 164269951
• PubChem CID: 44664245

CALCULATED PROPERTIES

• Acid pKa: 3.6085765
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1695924
• LogD (pH = 7.4): -1.5275663
• Log P: -1.1738142
• Molar Refractivity: 119.8037 cm^3
• Polarizability: 47.10501 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds